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NCID-ZINC01589384

 MMsINC code: MMs02244699
Type: Neutral
Formula: C5H12N4O2
SMILES:   OC(=O)C(N)CCNC(N)=N
InChI:   InChI=1/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-24.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.177 g/mol  logS: 0.19995  SlogP: -1.72853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720193  Sterimol/B1: 2.67745  Sterimol/B2: 2.69589  Sterimol/B3: 2.92291
  Sterimol/B4: 4.01183  Sterimol/L: 11.9793 
 
 Surface and Volume Properties
  Accessible surface: 354.911  Positive charged surface: 254.095  Negative charged surface: 100.816  Volume: 146.5
  Hydrophobic surface: 66.851  Hydrophilic surface: 288.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02244700
NCID-ZINC01589384